N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide

C22H26ClN9O — CID 166874857

IUPACN-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide
SMILESC[C@H](NC(=O)c1ccnc(NCC2N(C)NC(c3ccncn3)N2C)c1)c1ncccc1Cl
InChIInChI=1S/C22H26ClN9O/c1-14(20-16(23)5-4-8-26-20)29-22(33)15-6-10-25-18(11-15)27-12-19-31(2)21(30-32(19)3)17-7-9-24-13-28-17/h4-11,13-14,19,21,30H,12H2,1-3H3,(H,25,27)(H,29,33)/t14-,19?,21?/m0/s1
InChIKeyBNOGTZBVLOSOPV-ZENHMJIWSA-N
MW467.97 g/mol
LogP2.23
Rot. Bonds7

About N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide

N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide (PubChem CID 166874857) has the molecular formula C22H26ClN9O and a molecular weight of 467.97 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide
PubChem CID166874857
Molecular FormulaC22H26ClN9O
Molecular Weight467.97 g/mol
Exact Mass467.19
IUPAC NameN-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide
SMILESC[C@H](NC(=O)c1ccnc(NCC2N(C)NC(c3ccncn3)N2C)c1)c1ncccc1Cl
InChIInChI=1S/C22H26ClN9O/c1-14(20-16(23)5-4-8-26-20)29-22(33)15-6-10-25-18(11-15)27-12-19-31(2)21(30-32(19)3)17-7-9-24-13-28-17/h4-11,13-14,19,21,30H,12H2,1-3H3,(H,25,27)(H,29,33)/t14-,19?,21?/m0/s1
InChIKeyBNOGTZBVLOSOPV-ZENHMJIWSA-N
XLogP2.23
TPSA111.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.97
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide with MolForge

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Related Compounds

[4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid
CID 166430851
N-[1-(3-chloro-2-pyridinyl)ethyl]acetamide
CID 177366200
2-(2-methoxyethylamino)-N-(1-phenylethyl)pyridine-4-carboxamide
CID 109166864
2-(oxolan-2-ylmethylamino)-N-(1-phenylethyl)pyridine-4-carboxamide
CID 109167544
N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide
CID 157176860
2-hydrazinyl-N-(4-methylpentan-2-yl)pyridine-4-carboxamide
CID 62241746
N-(3-chloro-2-pyridinyl)-2-(propylamino)pyridine-4-carboxamide
CID 103094851
N-butan-2-yl-2-(4-chloro-2,5-dimethoxyanilino)pyridine-4-carboxamide
CID 109165879
N-(2,6-dichlorophenyl)-2-(pyridin-3-ylmethylamino)pyridine-4-carboxamide
CID 109171978
N-[1-(furan-2-yl)ethyl]-2-(methylamino)pyridine-4-carboxamide
CID 62168505
2-(2-morpholin-4-ylethylamino)-N-(1-phenylethyl)pyridine-4-carboxamide
CID 109168033
2-(cyclopropanecarbonylamino)-N-[1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-4-carboxamide
CID 138997833

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide (CID 166874857) is N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide is C[C@H](NC(=O)c1ccnc(NCC2N(C)NC(c3ccncn3)N2C)c1)c1ncccc1Cl.
What is the InChIKey of N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide?
The InChIKey is BNOGTZBVLOSOPV-ZENHMJIWSA-N. The full InChI is InChI=1S/C22H26ClN9O/c1-14(20-16(23)5-4-8-26-20)29-22(33)15-6-10-25-18(11-15)27-12-19-31(2)21(30-32(19)3)17-7-9-24-13-28-17/h4-11,13-14,19,21,30H,12H2,1-3H3,(H,25,27)(H,29,33)/t14-,19?,21?/m0/s1.
What are the key properties of N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide?
N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide has a molecular weight of 467.97 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide is sourced from PubChem (CID 166874857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).